2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid

C17H22IN3O4 — CID 155046161

IUPAC2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid
SMILESO=CC=CC(N1CCCCC1)N(CCOc1ccc(I)cn1)C(=O)O
InChIInChI=1S/C17H22IN3O4/c18-14-6-7-15(19-13-14)25-12-10-21(17(23)24)16(5-4-11-22)20-8-2-1-3-9-20/h4-7,11,13,16H,1-3,8-10,12H2,(H,23,24)
InChIKeyXYDLRKBPINVSBD-UHFFFAOYSA-N
MW459.28 g/mol
LogP2.61
Rot. Bonds8

About 2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid

2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid (PubChem CID 155046161) has the molecular formula C17H22IN3O4 and a molecular weight of 459.28 g/mol. Its IUPAC name is 2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid.

Molecular Properties

Compound Name2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid
PubChem CID155046161
Molecular FormulaC17H22IN3O4
Molecular Weight459.28 g/mol
Exact Mass459.07
IUPAC Name2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid
SMILESO=CC=CC(N1CCCCC1)N(CCOc1ccc(I)cn1)C(=O)O
InChIInChI=1S/C17H22IN3O4/c18-14-6-7-15(19-13-14)25-12-10-21(17(23)24)16(5-4-11-22)20-8-2-1-3-9-20/h4-7,11,13,16H,1-3,8-10,12H2,(H,23,24)
InChIKeyXYDLRKBPINVSBD-UHFFFAOYSA-N
XLogP2.61
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid?
The IUPAC name of 2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid (CID 155046161) is 2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid.
What is the SMILES notation for 2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid?
The canonical SMILES for 2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid is O=CC=CC(N1CCCCC1)N(CCOc1ccc(I)cn1)C(=O)O.
What is the InChIKey of 2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid?
The InChIKey is XYDLRKBPINVSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN3O4/c18-14-6-7-15(19-13-14)25-12-10-21(17(23)24)16(5-4-11-22)20-8-2-1-3-9-20/h4-7,11,13,16H,1-3,8-10,12H2,(H,23,24).
What are the key properties of 2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid?
2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid has a molecular weight of 459.28 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-2-pyridinyl)oxy]ethyl-(4-oxo-1-piperidin-1-ylbut-2-enyl)carbamic acid is sourced from PubChem (CID 155046161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).